LIPID MAPS

Structure Database (LMSD)

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Common Name

alpha-carboxydimethyldecylhydroxychroman

Systematic Name

(5S,9R)-5-[(2R)-6-Hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]-5,9-dimethyldodecanoic acid

Synonyms

CDMDHC

LM ID

LMPR02020076

Formula

C₂₇H₄₄O₄

Exact Mass

Calculate m/z

432.32396

Status

Curated

Show lipids differing only in stereochemistry/bond geometry

Classification

References

Taxonomy Information

Curated from

NCBI taxonomy class

Reference

Homo sapiens (#9606)

Mammalia (#40674)

Novel metabolites and roles for α-tocopherol in humans and mice discovered by mass spectrometry-based metabolomics.,
Am J Clin Nutr, 2012

Pubmed ID: 22952181

DOI: 10.3945/ajcn.112.042929

String Representations

InChiKey (Click to copy)

OIVWJWRMDQBTTG-DSNGTPCMSA-N

InChi (Click to copy)

InChI=1S/C27H44O4/c1-18(12-8-14-24(28)29)10-7-11-19(2)13-9-16-27(6)17-15-23-22(5)25(30)20(3)21(4)26(23)31-27/h18-19,30H,7-17H2,1-6H3,(H,28,29)/t18-,19+,27+/m0/s1

SMILES (Click to copy)

C1(C)=C(C)C2O[C@@](CCC[C@]([H])(C)CCC[C@]([H])(C)CCCC(=O)O)(C)CCC=2C(C)=C1O

Other Databases

PubChem CID

171119209

Calculated Physicochemical Properties

Heavy Atoms 31

Rings 2

Aromatic Rings 1

Rotatable Bonds 12

Van der Waals Molecular Volume 464.64

Topological Polar Surface Area 68.83

Hydrogen Bond Donors 2

Hydrogen Bond Acceptors 4

logP 7.56

Molar Refractivity 127.70

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Created at

5th Aug 2021

Updated at